smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)c2ccccc21 ZINC000059596054 569607098 /nfs/dbraw/zinc/60/70/98/569607098.db2.gz AOQNRIBYYVRAKU-WOJGMQOQSA-N 0 1 493.541 3.053 40 10 JGCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(F)c1 ZINC000033562226 569627919 /nfs/dbraw/zinc/62/79/19/569627919.db2.gz NANKASYZUBIRMD-NDENLUEZSA-N 0 1 461.449 3.313 40 10 JGCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1 ZINC000033637262 569629312 /nfs/dbraw/zinc/62/93/12/569629312.db2.gz JITSANQUOFFJEQ-JAIQZWGSSA-N 0 1 491.475 3.322 40 10 JGCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1ccccc1 ZINC000034735516 569653942 /nfs/dbraw/zinc/65/39/42/569653942.db2.gz SCDOAELIFCQHNO-MOSHPQCFSA-N 0 1 473.485 3.183 40 10 JGCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1 ZINC000035074560 569674216 /nfs/dbraw/zinc/67/42/16/569674216.db2.gz RQTIUUWHONECID-NDENLUEZSA-N 0 1 491.475 3.322 40 10 JGCBMN CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000035225049 569678507 /nfs/dbraw/zinc/67/85/07/569678507.db2.gz YJLHBBGXXCKKEH-GPLLRDDGSA-N 0 1 489.322 3.250 40 10 JGCBMN COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 ZINC000108120006 569858697 /nfs/dbraw/zinc/85/86/97/569858697.db2.gz GXZNSBQEZWNZAV-RCCKNPSSSA-N 0 1 457.486 3.483 40 10 JGCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1O[C@@H](C)C(=O)OCC ZINC000108204729 569859047 /nfs/dbraw/zinc/85/90/47/569859047.db2.gz YKNPXXRMIUDQLW-IEOAWGNMSA-N 0 1 450.491 3.216 40 10 JGCBMN CCOC(=O)[C@@H](C)Oc1cc(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000108978107 569860131 /nfs/dbraw/zinc/86/01/31/569860131.db2.gz JITCKWLORBRUEP-YDRQLGOLSA-N 0 1 489.322 3.250 40 10 JGCBMN CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC ZINC000110220219 569860757 /nfs/dbraw/zinc/86/07/57/569860757.db2.gz SWEYYKZRXPENLY-YBEGLDIGSA-N 0 1 489.322 3.251 40 10 JGCBMN CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408692292 570015295 /nfs/dbraw/zinc/01/52/95/570015295.db2.gz JEPZOUZJQZCYGL-OQLLNIDSSA-N 0 1 464.902 3.085 40 10 JGCBMN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c1C ZINC000408692192 570015336 /nfs/dbraw/zinc/01/53/36/570015336.db2.gz GTOGDLQCCQTVAM-WOJGMQOQSA-N 0 1 452.467 3.415 40 10 JGCBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(I)c1OCC ZINC000408695693 570018057 /nfs/dbraw/zinc/01/80/57/570018057.db2.gz XLZVJDUJJMGGCD-NTEUORMPSA-N 0 1 498.317 3.493 40 10 JGCBMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000408722339 570027273 /nfs/dbraw/zinc/02/72/73/570027273.db2.gz HJNKGXWVQGXPIF-WUXMJOGZSA-N 0 1 484.702 3.482 40 10 JGCBMN CCOC(=O)Cn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000408818350 570051136 /nfs/dbraw/zinc/05/11/36/570051136.db2.gz PMTMRQVXYKERFX-DEDYPNTBSA-N 0 1 477.542 3.353 40 10 JGCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)NC2=S)c(C)c1 ZINC000408962841 570086476 /nfs/dbraw/zinc/08/64/76/570086476.db2.gz KBVARSSJFDHIJT-MDWZMJQESA-N 0 1 478.311 3.445 40 10 JGCBMN O=C(CSc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1 ZINC000408990351 570093829 /nfs/dbraw/zinc/09/38/29/570093829.db2.gz KTNQLSZEDHEEOY-UHFFFAOYSA-N 0 1 476.470 3.228 40 10 JGCBMN COc1ccc(N2C(=S)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(N)=O)cc4)c3C)C2=O)cc1 ZINC000409009340 570099103 /nfs/dbraw/zinc/09/91/03/570099103.db2.gz DKIIYZBCWLSSRP-FYJGNVAPSA-N 0 1 474.542 3.033 40 10 JGCBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21)N1CCCCCC1 ZINC000409143602 570145757 /nfs/dbraw/zinc/14/57/57/570145757.db2.gz GLRBQMTVROXITH-KGENOOAVSA-N 0 1 474.517 3.299 40 10 JGCBMN O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000409229896 570177279 /nfs/dbraw/zinc/17/72/79/570177279.db2.gz VWDMVBKATOXVDD-JXMROGBWSA-N 0 1 484.702 3.482 40 10 JGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(I)c1O ZINC000409230136 570177463 /nfs/dbraw/zinc/17/74/63/570177463.db2.gz BVDPULHHPVRJSO-KPKJPENVSA-N 0 1 494.310 3.145 40 10 JGCBMN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408533887 570189202 /nfs/dbraw/zinc/18/92/02/570189202.db2.gz PLRMPSDVAFOYBY-LGMDPLHJSA-N 0 1 465.945 3.392 40 10 JGCBMN COc1cc([N+](=O)[O-])ccc1NC=C1C(=O)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000408550007 570194707 /nfs/dbraw/zinc/19/47/07/570194707.db2.gz CMKDWYUMCWQDHD-FLIBITNWSA-N 0 1 450.835 3.140 40 10 JGCBMN CCOc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)OC ZINC000059136166 195391530 /nfs/dbraw/zinc/39/15/30/195391530.db2.gz WUBQMJIXIBQDRK-GXDHUFHOSA-N 0 1 458.467 3.448 40 10 JGCBMN Cn1c(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000020427905 527089087 /nfs/dbraw/zinc/08/90/87/527089087.db2.gz ZVIFVWOOSLTKPG-UHFFFAOYSA-N 0 1 450.436 3.131 40 10 JGCBMN COc1ccc(N2C(=O)/C(=C\c3cc(Br)cc(OC)c3OC)C(=O)NC2=S)cc1 ZINC000009260361 555034734 /nfs/dbraw/zinc/03/47/34/555034734.db2.gz NOWPVOYAFWFFMR-DHDCSXOGSA-N 0 1 477.336 3.306 40 10 JGCBMN COc1cc(N2CCCC2)c(OC)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000009263222 555037934 /nfs/dbraw/zinc/03/79/34/555037934.db2.gz UKNOJMVMGLXJQA-PTNGSMBKSA-N 0 1 455.511 3.274 40 10 JGCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000033581784 569628290 /nfs/dbraw/zinc/62/82/90/569628290.db2.gz PIVKPSGLXHZAHF-WQRHYEAKSA-N 0 1 458.426 3.105 40 10 JGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O[C@@H](C)C(=O)OC ZINC000033664944 569630315 /nfs/dbraw/zinc/63/03/15/569630315.db2.gz LANRGVQORJAMFM-ATTDUZETSA-N 0 1 489.322 3.250 40 10 JGCBMN CCOC(=O)[C@@H](C)Oc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000033783403 569634876 /nfs/dbraw/zinc/63/48/76/569634876.db2.gz AQGVPHFITNAOGF-KAECEXQPSA-N 0 1 459.296 3.241 40 10 JGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1O[C@@H](C)C(=O)OC ZINC000035084826 569674512 /nfs/dbraw/zinc/67/45/12/569674512.db2.gz GMZMLHDQGOHSJT-ATTDUZETSA-N 0 1 489.322 3.250 40 10 JGCBMN CC(=O)C(=NNc1ccc(S(=O)(=O)N[C@H]2ON[C@@H](C)[C@@H]2C)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124168 569841597 /nfs/dbraw/zinc/84/15/97/569841597.db2.gz LUVAOLFDOPQHAJ-NIGMKACTSA-N 0 1 493.973 3.184 40 10 JGCBMN CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(OCC(=O)Nc2cccc(F)c2)c1 ZINC000108120727 569858720 /nfs/dbraw/zinc/85/87/20/569858720.db2.gz UKBAZLYUAUWLLG-XKZIYDEJSA-N 0 1 474.492 3.371 40 10 JGCBMN CC(C)OC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000108240057 569859215 /nfs/dbraw/zinc/85/92/15/569859215.db2.gz BZLDQEZYPMARJU-BOPFTXTBSA-N 0 1 459.296 3.241 40 10 JGCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1O[C@H](C)C(=O)OC ZINC000108950793 569860007 /nfs/dbraw/zinc/86/00/07/569860007.db2.gz ZTOXWQFIUZMVIV-ZHTGWBIJSA-N 0 1 450.491 3.216 40 10 JGCBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000208471538 569875535 /nfs/dbraw/zinc/87/55/35/569875535.db2.gz WPBSWYMPYJXJAQ-LICLKQGHSA-N 0 1 498.358 3.408 40 10 JGCBMN COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1N1C(=O)CCC1=O ZINC000223396008 569909770 /nfs/dbraw/zinc/90/97/70/569909770.db2.gz MECYKLXVFSPZCM-UHFFFAOYSA-N 0 1 464.499 3.380 40 10 JGCBMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCCC4)cc3)s2)cc1 ZINC000224274042 569938856 /nfs/dbraw/zinc/93/88/56/569938856.db2.gz ASDRVMWKYQEYBC-UHFFFAOYSA-N 0 1 457.581 3.178 40 10 JGCBMN CCc1ccccc1N1C(=O)/C(=C/c2ccc(I)o2)C(=O)NC1=S ZINC000408754518 570035194 /nfs/dbraw/zinc/03/51/94/570035194.db2.gz NRVNYONVBGGDOV-FMIVXFBMSA-N 0 1 452.273 3.278 40 10 JGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000408801984 570046040 /nfs/dbraw/zinc/04/60/40/570046040.db2.gz XMTCXIFFPIMJGC-UHFFFAOYSA-N 0 1 459.296 3.485 40 10 JGCBMN COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408854283 570056154 /nfs/dbraw/zinc/05/61/54/570056154.db2.gz BNRFBURTNSCSQU-UKTHLTGXSA-N 0 1 465.314 3.377 40 10 JGCBMN CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1 ZINC000408856813 570056652 /nfs/dbraw/zinc/05/66/52/570056652.db2.gz RHIZPUVMBQNARG-LFIBNONCSA-N 0 1 490.379 3.272 40 10 JGCBMN COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000408856684 570056659 /nfs/dbraw/zinc/05/66/59/570056659.db2.gz JRPPUYGLKBSBAP-YRNVUSSQSA-N 0 1 465.300 3.437 40 10 JGCBMN Cc1cccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)c1 ZINC000408859766 570057187 /nfs/dbraw/zinc/05/71/87/570057187.db2.gz YVOPKXYOBGADKW-XNTDXEJSSA-N 0 1 476.352 3.018 40 10 JGCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)NC2=S)cc1C ZINC000408964262 570087003 /nfs/dbraw/zinc/08/70/03/570087003.db2.gz QGSSUWGYRUICFO-RIYZIHGNSA-N 0 1 478.311 3.445 40 10 JGCBMN O=C1NC(=O)C(=Cc2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000409070490 570118057 /nfs/dbraw/zinc/11/80/57/570118057.db2.gz YLTFWDUDNLDAMS-UHFFFAOYSA-N 0 1 475.693 3.164 40 10 JGCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)c(OC)c1 ZINC000409074708 570119560 /nfs/dbraw/zinc/11/95/60/570119560.db2.gz UXIVFTJOAVMDCE-LFIBNONCSA-N 0 1 455.511 3.274 40 10 JGCBMN COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C(=O)NC2=S)c(OC)c1 ZINC000409101752 570128677 /nfs/dbraw/zinc/12/86/77/570128677.db2.gz QYWLMTKQLWVQGH-WUXMJOGZSA-N 0 1 493.335 3.012 40 10 JGCBMN Cc1ccc(O)c(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257296265 570137268 /nfs/dbraw/zinc/13/72/68/570137268.db2.gz RBZZRUMUEGCUHZ-SANMLTNESA-N 0 1 488.028 3.168 40 10 JGCBMN COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2OC)C1=O ZINC000409171498 570154964 /nfs/dbraw/zinc/15/49/64/570154964.db2.gz CGBXPECBYGQBSD-FOWTUZBSSA-N 0 1 467.547 3.144 40 10 JGCBMN COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)C(=O)NC2=S)cc1 ZINC000059249848 195396112 /nfs/dbraw/zinc/39/61/12/195396112.db2.gz UPICPCRSQCSRMW-XNTDXEJSSA-N 0 1 476.352 3.482 40 10 JGCBMN COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(O)cc3Br)C(=O)NC2=S)cc1 ZINC000009263184 555037962 /nfs/dbraw/zinc/03/79/62/555037962.db2.gz WEOWMECZEZDZSW-QPEQYQDCSA-N 0 1 463.309 3.003 40 10 JGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000059536272 569606647 /nfs/dbraw/zinc/60/66/47/569606647.db2.gz SLPYYMHIZSHSBO-UHFFFAOYSA-N 0 1 463.259 3.315 40 10 JGCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(Br)s3)C(=O)NC2=S)c(OC)c1 ZINC000059594595 569607106 /nfs/dbraw/zinc/60/71/06/569607106.db2.gz GHLMNTKUBPBESN-DHZHZOJOSA-N 0 1 453.339 3.359 40 10 JGCBMN COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccccc1F ZINC000033735598 569632785 /nfs/dbraw/zinc/63/27/85/569632785.db2.gz IVRKYURTMDFCIS-JXAWBTAJSA-N 0 1 461.449 3.313 40 10 JGCBMN CCOC(=O)[C@H](C)Oc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000033783405 569634849 /nfs/dbraw/zinc/63/48/49/569634849.db2.gz AQGVPHFITNAOGF-IGWPVBGESA-N 0 1 459.296 3.241 40 10 JGCBMN COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1cccc(F)c1 ZINC000034860969 569667721 /nfs/dbraw/zinc/66/77/21/569667721.db2.gz DEOQJSMCDFHXGP-MOSHPQCFSA-N 0 1 461.449 3.313 40 10 JGCBMN COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)c1 ZINC000108143464 569858823 /nfs/dbraw/zinc/85/88/23/569858823.db2.gz XGPVTVABUFVJSZ-RGVLZGJSSA-N 0 1 461.474 3.444 40 10 JGCBMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000108993464 569860253 /nfs/dbraw/zinc/86/02/53/569860253.db2.gz FFQGPWLNDHPSLZ-YBFXNURJSA-N 0 1 493.447 3.107 40 10 JGCBMN CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692301 570015276 /nfs/dbraw/zinc/01/52/76/570015276.db2.gz JJSDEYZACACPBB-JYRVWZFOSA-N 0 1 484.290 3.103 40 10 JGCBMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(I)c1OC(C)C ZINC000408695390 570017853 /nfs/dbraw/zinc/01/78/53/570017853.db2.gz SXVZUVGGEJDONA-RIYZIHGNSA-N 0 1 498.317 3.491 40 10 JGCBMN O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000408721886 570027218 /nfs/dbraw/zinc/02/72/18/570027218.db2.gz BAWCGVLUXHCCNI-XCVCLJGOSA-N 0 1 466.258 3.462 40 10 JGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408803142 570046515 /nfs/dbraw/zinc/04/65/15/570046515.db2.gz LRMHDAXSVVOTCS-UHFFFAOYSA-N 0 1 490.266 3.084 40 10 JGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccccc1C ZINC000408889766 570065408 /nfs/dbraw/zinc/06/54/08/570065408.db2.gz GYPJIMMIWNCVMD-UHFFFAOYSA-N 0 1 459.296 3.485 40 10 JGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OC ZINC000408917897 570076025 /nfs/dbraw/zinc/07/60/25/570076025.db2.gz CKFNRZAAIMJPIM-NTUHNPAUSA-N 0 1 465.300 3.437 40 10 JGCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)C(=O)NC2=S)c(OC)c1 ZINC000409071474 570118378 /nfs/dbraw/zinc/11/83/78/570118378.db2.gz RNZCXTOROWGJNW-KPKJPENVSA-N 0 1 463.309 3.003 40 10 JGCBMN Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)C(=O)NC2=S)c1 ZINC000409184745 570160508 /nfs/dbraw/zinc/16/05/08/570160508.db2.gz MPMBZIPTPZUIMI-UDWIEESQSA-N 0 1 452.532 3.465 40 10 JGCBMN CCc1cccc2c(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)cn(CC(=O)N3CCCC3)c21 ZINC000409195999 570163622 /nfs/dbraw/zinc/16/36/22/570163622.db2.gz MDDYXQYRRMEXLV-STZFKDTASA-N 0 1 462.550 3.231 40 10 JGCBMN 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